NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype |
284397 | 1ao4 | cing | 3-converted-DOCR | STAR | entry | full |
data_DOCR_restraints_with_modified_coordinates_PDB_code_1ao4 # This DOCR archive file contains, for PDB entry <1ao4>: # # - Coordinates and sequence information from the PDB mmCIF file # - NMR restraints from the PDB MR file # # In this file, the coordinates and NMR restraints share the same atom names, # and in this way can differ from the data deposited at the wwPDB. To achieve # this aim, the NMR restraints were parsed from their original format files, and # the coordinates and NMR restraints information were subsequently harmonized. # # Due to the complexity of this harmonization process, minor modifications could # have occurred to the NMR restraints information, or data could have been lost # because of parsing or conversion errors. The PDB file remains the # authoritative reference for the atomic coordinates and the originally deposited # restraints files remain the primary reference for these data. # # This file is generated at the BioMagResBank (BMRB) in collaboration with the # PDBe (formerly MSD) group at the European Bioinformatics Institute (EBI) and # the CMBI/IMM group at the Radboud University of Nijmegen. # # Several software packages were used to produce this file: # # - Wattos (BMRB and CMBI/IMM). # - FormatConverter and NMRStarExport (PDBe). # - CCPN framework (http://www.ccpn.ac.uk/). # # More information about this process can be found in the references below. # Please cite the original reference for this PDB entry. # # JF Doreleijers, A Nederveen, W Vranken, J Lin, AM Bonvin, R Kaptein, JL # Markley, and EL Ulrich (2005). BioMagResBank databases DOCR and FRED # containing converted and filtered sets of experimental NMR restraints and # coordinates from over 500 protein PDB structures. J. Biomol. NMR 32, 1-12. # # WF Vranken, W Boucher, TJ Stevens, RH Fogh, A Pajon, M Llinas, EL Ulrich, JL # Markley, J Ionides, ED Laue (2005). The CCPN data model for NMR spectroscopy: # development of a software pipeline. Proteins 59, 687-696. # # JF Doreleijers, W Vranken, C Penkett, J Lin, CF Schulte, G Vuister, G Vriend, # JL Markley, EL Ulrich. BioMagResBank database `NMR Restraints Grid` with # curated sets of experimental NMR restraints for over 4,000 protein and nucleic # acid PDB entries. (in preparation) save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID rr_1ao4 _Entry.Title "wwPDB remediated NMR restraints for PDB entry 1ao4" _Entry.NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details "Contains the remediated restraint lists and coordinates for PDB entry 1ao4" save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID rr_1ao4 _Assembly.ID 1 _Assembly.Name 1ao4 _Assembly.Number_of_components 4 _Assembly.Organic_ligands 3 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state "not present" _Assembly.Molecular_mass 1379.3902 loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 "GUP 3FM" 1 $GUP_3FM A . no . . . . . . rr_1ao4 1 2 "AGLYCON OF PEPLOMYCIN" 3 $AGLYCON_OF_PEPLOMYCIN B . no . . . . . . rr_1ao4 1 3 "COBALT III ION" 2 $COBALT__III__ION C . no . . . . . . rr_1ao4 1 4 "HYDROGEN PEROXIDE" 4 $HYDROGEN_PEROXIDE D . no . . . . . . rr_1ao4 1 stop_ save_ save_GUP_3FM _Entity.Sf_category entity _Entity.Sf_framecode GUP_3FM _Entity.Entry_ID rr_1ao4 _Entity.ID 1 _Entity.Name GUP_3FM _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID GUP _Entity.Nonpolymer_comp_label $chem_comp_GUP _Entity.Number_of_monomers 1 _Entity.Paramagnetic no _Entity.Thiol_state "not present" _Entity.Parent_entity_ID 1 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GUP . rr_1ao4 1 stop_ save_ save_COBALT__III__ION _Entity.Sf_category entity _Entity.Sf_framecode COBALT__III__ION _Entity.Entry_ID rr_1ao4 _Entity.ID 2 _Entity.Name COBALT__III__ION _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID 3CO _Entity.Nonpolymer_comp_label $chem_comp_3CO _Entity.Number_of_monomers 1 _Entity.Paramagnetic no _Entity.Thiol_state "not present" _Entity.Parent_entity_ID 2 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . 3CO . rr_1ao4 2 stop_ save_ save_AGLYCON_OF_PEPLOMYCIN _Entity.Sf_category entity _Entity.Sf_framecode AGLYCON_OF_PEPLOMYCIN _Entity.Entry_ID rr_1ao4 _Entity.ID 3 _Entity.Name AGLYCON_OF_PEPLOMYCIN _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID PMY _Entity.Nonpolymer_comp_label $chem_comp_PMY _Entity.Number_of_monomers 1 _Entity.Paramagnetic no _Entity.Thiol_state "not present" _Entity.Parent_entity_ID 3 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PMY . rr_1ao4 3 stop_ save_ save_HYDROGEN_PEROXIDE _Entity.Sf_category entity _Entity.Sf_framecode HYDROGEN_PEROXIDE _Entity.Entry_ID rr_1ao4 _Entity.ID 4 _Entity.Name HYDROGEN_PEROXIDE _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID PEO _Entity.Nonpolymer_comp_label $chem_comp_PEO _Entity.Number_of_monomers 1 _Entity.Paramagnetic no _Entity.Thiol_state "not present" _Entity.Parent_entity_ID 4 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PEO . rr_1ao4 4 stop_ save_ save_chem_comp_GUP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GUP _Chem_comp.Entry_ID rr_1ao4 _Chem_comp.ID GUP _Chem_comp.Name ALPHA-L-GULOPYRANOSIDE _Chem_comp.Type non-polymer _Chem_comp.PDB_code GUP _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula "C6 H12 O6" _Chem_comp.Formula_weight 180.1572 save_ save_chem_comp_3CO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_3CO _Chem_comp.Entry_ID rr_1ao4 _Chem_comp.ID 3CO _Chem_comp.Name "COBALT (III) ION" _Chem_comp.Type non-polymer _Chem_comp.PDB_code 3CO _Chem_comp.Formal_charge 3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula Co _Chem_comp.Formula_weight 58.9332 save_ save_chem_comp_PMY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PMY _Chem_comp.Entry_ID rr_1ao4 _Chem_comp.ID PMY _Chem_comp.Name "AGLYCON OF PEPLOMYCIN" _Chem_comp.Type non-polymer _Chem_comp.PDB_code PMY _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula "C48 H67 N17 O10 S2" _Chem_comp.Formula_weight 1106.2852 save_ save_chem_comp_PEO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PEO _Chem_comp.Entry_ID rr_1ao4 _Chem_comp.ID PEO _Chem_comp.Name "HYDROGEN PEROXIDE" _Chem_comp.Type non-polymer _Chem_comp.PDB_code PEO _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula "H2 O2" _Chem_comp.Formula_weight 34.0146 save_ save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID rr_1ao4 _Conformer_stat_list.ID 1 _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $Original_constraints_and_structures _Conformer_stat_list.Conformer_submitted_total_num 1 save_ save_ensemble_of_conformers _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_of_conformers _Conformer_family_coord_set.Entry_ID rr_1ao4 _Conformer_family_coord_set.ID 1 loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 1 . rr_1ao4 1 stop_ loop_ _Conformer_family_software.Software_ID _Conformer_family_software.Software_label _Conformer_family_software.Method_ID _Conformer_family_software.Method_label _Conformer_family_software.Entry_ID _Conformer_family_software.Conformer_family_coord_set_ID . . . . rr_1ao4 1 stop_ loop_ _Atom_site.Model_ID _Atom_site.Model_site_ID _Atom_site.ID _Atom_site.Assembly_atom_ID _Atom_site.Label_entity_assembly_ID _Atom_site.Label_entity_ID _Atom_site.Label_comp_index_ID _Atom_site.Label_comp_ID _Atom_site.Label_atom_ID _Atom_site.Type_symbol _Atom_site.Cartn_x _Atom_site.Cartn_y _Atom_site.Cartn_z _Atom_site.Cartn_x_esd _Atom_site.Cartn_y_esd _Atom_site.Cartn_z_esd _Atom_site.Occupancy _Atom_site.Occupancy_esd _Atom_site.Uncertainty _Atom_site.Ordered_flag _Atom_site.Footnote_ID _Atom_site.PDBX_label_asym_ID _Atom_site.PDBX_label_seq_ID _Atom_site.PDBX_label_comp_ID _Atom_site.PDBX_label_atom_ID _Atom_site.PDBX_formal_charge _Atom_site.PDBX_label_entity_ID _Atom_site.PDB_record_ID _Atom_site.PDB_atom_name _Atom_site.PDB_ins_code _Atom_site.PDB_model_num _Atom_site.PDB_residue_name _Atom_site.PDB_residue_no _Atom_site.PDB_strand_id _Atom_site.Auth_asym_ID _Atom_site.Auth_chain_ID _Atom_site.Auth_entity_assembly_ID _Atom_site.Auth_seq_ID _Atom_site.Auth_comp_ID _Atom_site.Auth_atom_ID _Atom_site.Auth_atom_name _Atom_site.Details _Atom_site.Entry_ID _Atom_site.Conformer_family_coord_set_ID 1 . 1 . 1 1 1 GUP C1 C 18.191 -11.207 22.748 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP C1 . . rr_1ao4 1 1 . 2 . 1 1 1 GUP C2 C 18.336 -10.766 24.197 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP C2 . . rr_1ao4 1 1 . 3 . 1 1 1 GUP C3 C 18.897 -11.920 25.046 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP C3 . . rr_1ao4 1 1 . 4 . 1 1 1 GUP C4 C 20.219 -12.429 24.434 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP C4 . . rr_1ao4 1 1 . 5 . 1 1 1 GUP C5 C 19.950 -12.791 22.953 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP C5 . . rr_1ao4 1 1 . 6 . 1 1 1 GUP C6 C 21.179 -13.193 22.164 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP C6 . . rr_1ao4 1 1 . 7 . 1 1 1 GUP H1 H 17.956 -10.330 22.168 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP H1 . . rr_1ao4 1 1 . 8 . 1 1 1 GUP H2 H 18.901 -9.830 24.167 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP H2 . . rr_1ao4 1 1 . 9 . 1 1 1 GUP H3 H 18.974 -11.527 26.075 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP H3 . . rr_1ao4 1 1 . 10 . 1 1 1 GUP H4 H 20.607 -13.308 24.973 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP H4 . . rr_1ao4 1 1 . 11 . 1 1 1 GUP H5 H 19.213 -13.596 22.878 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP H5 . . rr_1ao4 1 1 . 12 . 1 1 1 GUP H61 H 21.627 -14.083 22.589 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP H61 . . rr_1ao4 1 1 . 13 . 1 1 1 GUP H62 H 21.857 -12.339 22.181 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP H62 . . rr_1ao4 1 1 . 14 . 1 1 1 GUP HO3 H 17.527 -12.838 24.084 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP HO3 . . rr_1ao4 1 1 . 15 . 1 1 1 GUP HO4 H 21.460 -11.270 25.413 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP HO4 . . rr_1ao4 1 1 . 16 . 1 1 1 GUP HO6 H 20.390 -12.648 20.481 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP HO6 . . rr_1ao4 1 1 . 17 . 1 1 1 GUP O3 O 17.882 -12.931 24.975 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP O3 . . rr_1ao4 1 1 . 18 . 1 1 1 GUP O4 O 21.174 -11.376 24.501 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP O4 . . rr_1ao4 1 1 . 19 . 1 1 1 GUP O5 O 19.424 -11.677 22.256 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP O5 . . rr_1ao4 1 1 . 20 . 1 1 1 GUP O6 O 20.780 -13.458 20.822 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP O6 . . rr_1ao4 1 1 . 21 . 2 3 1 PMY C1 C 11.017 -13.640 26.189 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C1 . . rr_1ao4 1 1 . 22 . 2 3 1 PMY C10 C 12.176 -11.327 21.482 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C10 . . rr_1ao4 1 1 . 23 . 2 3 1 PMY C12 C 13.524 -10.980 20.940 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C12 . . rr_1ao4 1 1 . 24 . 2 3 1 PMY C13 C 15.903 -11.729 20.573 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C13 . . rr_1ao4 1 1 . 25 . 2 3 1 PMY C14 C 16.906 -12.608 21.318 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C14 . . rr_1ao4 1 1 . 26 . 2 3 1 PMY C2 C 12.057 -14.745 25.920 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C2 . . rr_1ao4 1 1 . 27 . 2 3 1 PMY C27 C 16.534 -14.047 21.440 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C27 . . rr_1ao4 1 1 . 28 . 2 3 1 PMY C28 C 17.301 -15.082 21.067 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C28 . . rr_1ao4 1 1 . 29 . 2 3 1 PMY C29 C 15.470 -15.863 21.891 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C29 . . rr_1ao4 1 1 . 30 . 2 3 1 PMY C3 C 13.005 -14.728 24.683 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C3 . . rr_1ao4 1 1 . 31 . 2 3 1 PMY C30 C 16.152 -12.125 19.113 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C30 . . rr_1ao4 1 1 . 32 . 2 3 1 PMY C31 C 15.554 -13.581 17.201 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C31 . . rr_1ao4 1 1 . 33 . 2 3 1 PMY C33 C 14.619 -14.791 17.052 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C33 . . rr_1ao4 1 1 . 34 . 2 3 1 PMY C34 C 14.928 -15.887 18.100 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C34 . . rr_1ao4 1 1 . 35 . 2 3 1 PMY C36 C 13.704 -16.792 18.254 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C36 . . rr_1ao4 1 1 . 36 . 2 3 1 PMY C37 C 12.298 -18.111 19.853 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C37 . . rr_1ao4 1 1 . 37 . 2 3 1 PMY C38 C 12.448 -18.460 21.342 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C38 . . rr_1ao4 1 1 . 38 . 2 3 1 PMY C4 C 9.064 -15.821 22.681 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C4 . . rr_1ao4 1 1 . 39 . 2 3 1 PMY C40 C 10.880 -17.604 19.595 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C40 . . rr_1ao4 1 1 . 40 . 2 3 1 PMY C41 C 9.210 -15.861 19.331 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C41 . . rr_1ao4 1 1 . 41 . 2 3 1 PMY C42 C 8.848 -15.900 17.855 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C42 . . rr_1ao4 1 1 . 42 . 2 3 1 PMY C43 C 9.578 -14.807 17.150 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C43 . . rr_1ao4 1 1 . 43 . 2 3 1 PMY C44 C 10.930 -13.196 15.858 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C44 . . rr_1ao4 1 1 . 44 . 2 3 1 PMY C45 C 10.117 -12.647 16.791 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C45 . . rr_1ao4 1 1 . 45 . 2 3 1 PMY C46 C 10.008 -11.336 17.078 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C46 . . rr_1ao4 1 1 . 46 . 2 3 1 PMY C47 C 9.469 -9.084 17.971 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C47 . . rr_1ao4 1 1 . 47 . 2 3 1 PMY C48 C 10.412 -9.108 16.993 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C48 . . rr_1ao4 1 1 . 48 . 2 3 1 PMY C49 C 11.090 -8.031 16.523 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C49 . . rr_1ao4 1 1 . 49 . 2 3 1 PMY C5 C 10.388 -15.631 23.381 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C5 . . rr_1ao4 1 1 . 50 . 2 3 1 PMY C51 C 11.586 -5.589 16.634 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C51 . . rr_1ao4 1 1 . 51 . 2 3 1 PMY C52 C 12.790 -5.267 17.544 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C52 . . rr_1ao4 1 1 . 52 . 2 3 1 PMY C53 C 14.011 -6.211 17.220 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C53 . . rr_1ao4 1 1 . 53 . 2 3 1 PMY C54 C 15.621 -5.019 15.425 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C54 . . rr_1ao4 1 1 . 54 . 2 3 1 PMY C56 C 15.563 -4.844 13.891 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C56 . . rr_1ao4 1 1 . 55 . 2 3 1 PMY C57 C 15.439 -5.961 13.088 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C57 . . rr_1ao4 1 1 . 56 . 2 3 1 PMY C58 C 15.384 -5.836 11.724 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C58 . . rr_1ao4 1 1 . 57 . 2 3 1 PMY C59 C 15.451 -4.604 11.147 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C59 . . rr_1ao4 1 1 . 58 . 2 3 1 PMY C6 C 11.307 -14.670 22.654 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C6 . . rr_1ao4 1 1 . 59 . 2 3 1 PMY C60 C 15.570 -3.492 11.924 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C60 . . rr_1ao4 1 1 . 60 . 2 3 1 PMY C61 C 15.626 -3.600 13.288 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C61 . . rr_1ao4 1 1 . 61 . 2 3 1 PMY C7 C 11.007 -13.202 22.345 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C7 . . rr_1ao4 1 1 . 62 . 2 3 1 PMY C8 C 9.884 -11.115 22.045 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C8 . . rr_1ao4 1 1 . 63 . 2 3 1 PMY C9 C 11.057 -10.544 21.563 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C9 . . rr_1ao4 1 1 . 64 . 2 3 1 PMY CA C 11.178 -9.084 21.181 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY CA . . rr_1ao4 1 1 . 65 . 2 3 1 PMY CB C 15.210 -12.490 16.162 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY CB . . rr_1ao4 1 1 . 66 . 2 3 1 PMY CC C 16.111 -16.789 17.611 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY CC . . rr_1ao4 1 1 . 67 . 2 3 1 PMY CD C 13.596 -19.486 21.541 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY CD . . rr_1ao4 1 1 . 68 . 2 3 1 PMY CE C 17.082 -5.412 15.823 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY CE . . rr_1ao4 1 1 . 69 . 2 3 1 PMY H13 H 16.319 -10.756 20.866 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H13 . . rr_1ao4 1 1 . 70 . 2 3 1 PMY H14 H 17.854 -12.514 20.790 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H14 . . rr_1ao4 1 1 . 71 . 2 3 1 PMY H1E H 9.063 -14.869 19.739 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H1E . . rr_1ao4 1 1 . 72 . 2 3 1 PMY H1X H 8.541 -16.526 19.857 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H1X . . rr_1ao4 1 1 . 73 . 2 3 1 PMY H2 H 12.853 -14.455 26.625 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H2 . . rr_1ao4 1 1 . 74 . 2 3 1 PMY H28 H 18.272 -15.020 20.618 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H28 . . rr_1ao4 1 1 . 75 . 2 3 1 PMY H29 H 14.689 -16.523 22.203 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H29 . . rr_1ao4 1 1 . 76 . 2 3 1 PMY H2E H 7.784 -15.732 17.762 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H2E . . rr_1ao4 1 1 . 77 . 2 3 1 PMY H2X H 9.090 -16.882 17.470 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H2X . . rr_1ao4 1 1 . 78 . 2 3 1 PMY H31 H 16.586 -13.975 17.162 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H31 . . rr_1ao4 1 1 . 79 . 2 3 1 PMY H33 H 13.598 -14.440 17.205 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H33 . . rr_1ao4 1 1 . 80 . 2 3 1 PMY H34 H 15.063 -15.392 19.091 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H34 . . rr_1ao4 1 1 . 81 . 2 3 1 PMY H37 H 12.393 -19.038 19.291 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H37 . . rr_1ao4 1 1 . 82 . 2 3 1 PMY H38 H 11.463 -18.745 21.741 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H38 . . rr_1ao4 1 1 . 83 . 2 3 1 PMY H3E H 13.462 -15.657 24.893 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H3E . . rr_1ao4 1 1 . 84 . 2 3 1 PMY H3X H 13.723 -13.982 24.937 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H3X . . rr_1ao4 1 1 . 85 . 2 3 1 PMY H44 H 11.587 -12.642 15.214 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H44 . . rr_1ao4 1 1 . 86 . 2 3 1 PMY H47 H 9.078 -8.226 18.491 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H47 . . rr_1ao4 1 1 . 87 . 2 3 1 PMY H54 H 15.378 -4.105 15.969 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H54 . . rr_1ao4 1 1 . 88 . 2 3 1 PMY H57 H 15.375 -6.961 13.530 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H57 . . rr_1ao4 1 1 . 89 . 2 3 1 PMY H58 H 15.285 -6.694 11.065 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H58 . . rr_1ao4 1 1 . 90 . 2 3 1 PMY H59 H 15.406 -4.510 10.067 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H59 . . rr_1ao4 1 1 . 91 . 2 3 1 PMY H5E H 10.956 -16.565 23.422 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H5E . . rr_1ao4 1 1 . 92 . 2 3 1 PMY H5X H 10.199 -15.332 24.381 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H5X . . rr_1ao4 1 1 . 93 . 2 3 1 PMY H6 H 11.342 -15.209 21.711 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H6 . . rr_1ao4 1 1 . 94 . 2 3 1 PMY H60 H 15.620 -2.530 11.427 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H60 . . rr_1ao4 1 1 . 95 . 2 3 1 PMY H61 H 15.716 -2.670 13.855 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H61 . . rr_1ao4 1 1 . 96 . 2 3 1 PMY H6E H 10.875 -4.772 16.705 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H6E . . rr_1ao4 1 1 . 97 . 2 3 1 PMY H6X H 11.879 -5.677 15.596 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H6X . . rr_1ao4 1 1 . 98 . 2 3 1 PMY H7E H 12.365 -5.368 18.561 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H7E . . rr_1ao4 1 1 . 99 . 2 3 1 PMY H7X H 13.032 -4.203 17.462 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H7X . . rr_1ao4 1 1 . 100 . 2 3 1 PMY H8E H 13.545 -7.207 17.148 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H8E . . rr_1ao4 1 1 . 101 . 2 3 1 PMY H8X H 14.847 -6.227 17.947 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H8X . . rr_1ao4 1 1 . 102 . 2 3 1 PMY HA1 H 10.336 -12.307 27.555 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HA1 . . rr_1ao4 1 1 . 103 . 2 3 1 PMY HA2 H 11.679 -13.257 28.112 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HA2 . . rr_1ao4 1 1 . 104 . 2 3 1 PMY HAA H 11.413 -8.998 20.120 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HAA . . rr_1ao4 1 1 . 105 . 2 3 1 PMY HAB H 12.028 -8.679 21.736 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HAB . . rr_1ao4 1 1 . 106 . 2 3 1 PMY HAC H 10.309 -8.484 21.431 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HAC . . rr_1ao4 1 1 . 107 . 2 3 1 PMY HB1 H 10.966 -16.499 25.745 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HB1 . . rr_1ao4 1 1 . 108 . 2 3 1 PMY HB2 H 12.359 -16.613 26.658 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HB2 . . rr_1ao4 1 1 . 109 . 2 3 1 PMY HBA H 15.261 -12.880 15.144 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HBA . . rr_1ao4 1 1 . 110 . 2 3 1 PMY HBB H 15.908 -11.650 16.216 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HBB . . rr_1ao4 1 1 . 111 . 2 3 1 PMY HBC H 14.207 -12.080 16.309 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HBC . . rr_1ao4 1 1 . 112 . 2 3 1 PMY HCA H 15.837 -17.269 16.665 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HCA . . rr_1ao4 1 1 . 113 . 2 3 1 PMY HCB H 16.364 -17.611 18.286 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HCB . . rr_1ao4 1 1 . 114 . 2 3 1 PMY HCC H 17.020 -16.221 17.401 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HCC . . rr_1ao4 1 1 . 115 . 2 3 1 PMY HD1 H 8.465 -14.003 23.329 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HD1 . . rr_1ao4 1 1 . 116 . 2 3 1 PMY HD2 H 7.326 -14.838 22.284 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HD2 . . rr_1ao4 1 1 . 117 . 2 3 1 PMY HDA H 13.420 -20.371 20.922 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HDA . . rr_1ao4 1 1 . 118 . 2 3 1 PMY HDB H 13.687 -19.837 22.570 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HDB . . rr_1ao4 1 1 . 119 . 2 3 1 PMY HDC H 14.559 -19.075 21.230 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HDC . . rr_1ao4 1 1 . 120 . 2 3 1 PMY HEA H 17.423 -6.330 15.335 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HEA . . rr_1ao4 1 1 . 121 . 2 3 1 PMY HEB H 17.209 -5.548 16.900 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HEB . . rr_1ao4 1 1 . 122 . 2 3 1 PMY HEC H 17.797 -4.636 15.521 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HEC . . rr_1ao4 1 1 . 123 . 2 3 1 PMY HF1 H 8.631 -9.474 21.889 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HF1 . . rr_1ao4 1 1 . 124 . 2 3 1 PMY HF2 H 7.896 -10.917 22.515 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HF2 . . rr_1ao4 1 1 . 125 . 2 3 1 PMY HNC H 12.901 -15.733 22.924 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HNC . . rr_1ao4 1 1 . 126 . 2 3 1 PMY HNI H 16.998 -17.142 21.178 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HNI . . rr_1ao4 1 1 . 127 . 2 3 1 PMY HNK H 14.555 -13.337 19.023 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HNK . . rr_1ao4 1 1 . 128 . 2 3 1 PMY HNL H 13.945 -16.858 20.233 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HNL . . rr_1ao4 1 1 . 129 . 2 3 1 PMY HNM H 11.281 -15.581 19.618 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HNM . . rr_1ao4 1 1 . 130 . 2 3 1 PMY HNP H 10.300 -6.708 17.870 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HNP . . rr_1ao4 1 1 . 131 . 2 3 1 PMY HNQ H 13.879 -6.206 15.139 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HNQ . . rr_1ao4 1 1 . 132 . 2 3 1 PMY HO2 H 14.074 -16.134 15.837 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HO2 . . rr_1ao4 1 1 . 133 . 2 3 1 PMY HO3 H 11.860 -16.780 21.904 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HO3 . . rr_1ao4 1 1 . 134 . 2 3 1 PMY NA N 11.020 -13.029 27.379 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NA . . rr_1ao4 1 1 . 135 . 2 3 1 PMY NB N 11.553 -16.043 26.428 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NB . . rr_1ao4 1 1 . 136 . 2 3 1 PMY NC N 12.684 -14.775 23.195 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NC . . rr_1ao4 1 1 . 137 . 2 3 1 PMY ND N 8.208 -14.805 22.767 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY ND . . rr_1ao4 1 1 . 138 . 2 3 1 PMY NE N 9.861 -12.457 22.425 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NE . . rr_1ao4 1 1 . 139 . 2 3 1 PMY NF N 8.713 -10.444 22.154 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NF . . rr_1ao4 1 1 . 140 . 2 3 1 PMY NG N 12.095 -12.583 21.891 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NG . . rr_1ao4 1 1 . 141 . 2 3 1 PMY NH N 14.507 -11.907 21.046 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NH . . rr_1ao4 1 1 . 142 . 2 3 1 PMY NI N 16.646 -16.210 21.351 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NI . . rr_1ao4 1 1 . 143 . 2 3 1 PMY NJ N 15.388 -14.527 21.941 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NJ . . rr_1ao4 1 1 . 144 . 2 3 1 PMY NK N 15.351 -13.013 18.525 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NK . . rr_1ao4 1 1 . 145 . 2 3 1 PMY NL N 13.375 -17.201 19.481 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NL . . rr_1ao4 1 1 . 146 . 2 3 1 PMY NM N 10.580 -16.298 19.533 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NM . . rr_1ao4 1 1 . 147 . 2 3 1 PMY NN N 9.388 -13.532 17.481 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NN . . rr_1ao4 1 1 . 148 . 2 3 1 PMY NO N 10.693 -10.336 16.502 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NO . . rr_1ao4 1 1 . 149 . 2 3 1 PMY NP N 10.909 -6.814 17.072 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NP . . rr_1ao4 1 1 . 150 . 2 3 1 PMY NQ N 14.580 -6.015 15.848 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NQ . . rr_1ao4 1 1 . 151 . 2 3 1 PMY O1 O 10.149 -13.356 25.371 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY O1 . . rr_1ao4 1 1 . 152 . 2 3 1 PMY O12 O 13.720 -9.910 20.377 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY O12 . . rr_1ao4 1 1 . 153 . 2 3 1 PMY O30 O 17.163 -11.721 18.550 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY O30 . . rr_1ao4 1 1 . 154 . 2 3 1 PMY O36 O 13.090 -17.137 17.250 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY O36 . . rr_1ao4 1 1 . 155 . 2 3 1 PMY O4 O 8.862 -16.860 22.066 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY O4 . . rr_1ao4 1 1 . 156 . 2 3 1 PMY O40 O 10.005 -18.460 19.481 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY O40 . . rr_1ao4 1 1 . 157 . 2 3 1 PMY O49 O 11.844 -8.170 15.561 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY O49 . . rr_1ao4 1 1 . 158 . 2 3 1 PMY OH1 O 17.142 -12.173 22.620 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY OH1 . . rr_1ao4 1 1 . 159 . 2 3 1 PMY OH2 O 14.681 -15.392 15.753 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY OH2 . . rr_1ao4 1 1 . 160 . 2 3 1 PMY OH3 O 12.698 -17.235 22.013 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY OH3 . . rr_1ao4 1 1 . 161 . 2 3 1 PMY S43 S 10.625 -14.719 16.032 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY S43 . . rr_1ao4 1 1 . 162 . 2 3 1 PMY S46 S 9.146 -10.636 18.152 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY S46 . . rr_1ao4 1 1 . 163 . 3 2 1 3CO CO Co 13.738 -13.464 22.038 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 3CO CO . . rr_1ao4 1 1 . 164 . 4 4 1 PEO HO2 H 12.612 -12.682 19.378 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 5 PEO HO2 . . rr_1ao4 1 1 . 165 . 4 4 1 PEO O1 O 13.150 -14.394 20.378 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 5 PEO O1 . . rr_1ao4 1 1 . 166 . 4 4 1 PEO O2 O 12.393 -13.615 19.400 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 5 PEO O2 . . rr_1ao4 1 stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_framecode global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID rr_1ao4 _Constraint_stat_list.ID 1 loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID 1 1ao4.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 rr_1ao4 1 1 1ao4.mr . . unknown 2 distance NOE ambi 0 rr_1ao4 1 1 1ao4.mr . . "MR format" 3 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_1ao4 1 stop_ save_ save_MR_file_comment_1 _Org_constr_file_comment.Sf_framecode MR_file_comment_1 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID rr_1ao4 _Org_constr_file_comment.ID 1 _Org_constr_file_comment.Constraint_file_ID 1 _Org_constr_file_comment.Block_ID 1 _Org_constr_file_comment.Details "Generated by Wattos" _Org_constr_file_comment.Comment "*HEADER INHIBITOR 16-JUL-97 1AO4 *TITLE COBALT(III)-PEPLOMYCIN COMPLEX DETERMINED BY NMR STUDIES *KEYWDS ANTICANCER DRUGS, PEPLOMYCIN, PEPLEOMYCIN, BLEOMYCIN, DNA, *KEYWDS 2 TWO-DIMENSIONAL NMR, SOLUTION STRUCTURES *EXPDTA NMR *AUTHOR J.CACERES-CORTES, H.SUGIYAMA, K.IKUDOME, I.SAITO, A.H.- *AUTHOR 2 J.WANG *REVDAT 1 30-JUL-99 1AO4 0 " save_
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